REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1shh_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.404 110.213 108.800 0.015 0.000 2.166 2 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 2 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 2 G C -0.307 174.607 174.900 0.024 0.000 0.986 2 G CA 0.816 45.926 45.100 0.016 0.000 0.683 2 G HN 1.375 nan 8.290 nan 0.000 0.527 3 L N 0.609 121.850 121.223 0.030 0.000 2.294 3 L HA 0.482 4.822 4.340 0.000 0.000 0.283 3 L C 0.819 177.723 176.870 0.057 0.000 1.015 3 L CA -0.925 53.940 54.840 0.041 0.000 0.831 3 L CB 1.269 43.347 42.059 0.032 0.000 1.217 3 L HN 0.081 nan 8.230 nan 0.000 0.420 4 R N 3.891 124.446 120.500 0.092 0.000 2.347 4 R HA 0.162 4.502 4.340 0.000 0.000 0.304 4 R C -1.612 174.749 176.300 0.102 0.000 1.072 4 R CA -1.559 54.618 56.100 0.128 0.000 0.980 4 R CB 0.669 31.114 30.300 0.241 0.000 0.986 4 R HN 0.305 nan 8.270 nan 0.000 0.448 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 0.555 177.830 177.300 -0.043 0.000 1.150 5 P CA 1.370 64.477 63.100 0.012 0.000 0.843 5 P CB 0.234 31.938 31.700 0.008 0.000 0.787 6 L N -4.199 116.979 121.223 -0.075 0.000 2.607 6 L HA 0.159 4.499 4.340 0.000 0.000 0.228 6 L C 1.090 177.506 176.870 -0.758 0.000 1.123 6 L CA 0.255 54.887 54.840 -0.348 0.000 0.890 6 L CB -0.140 41.692 42.059 -0.378 0.000 1.103 6 L HN -0.037 nan 8.230 nan 0.000 0.468 7 F N -0.750 119.200 119.950 -0.000 0.000 1.939 7 F HA 0.132 4.659 4.527 -0.000 0.000 0.225 7 F C 2.111 177.911 175.800 -0.000 0.000 1.213 7 F CA -0.241 57.759 58.000 -0.000 0.000 1.303 7 F CB -0.194 38.806 39.000 -0.000 0.000 1.808 7 F HN -0.288 nan 8.300 nan 0.000 0.329 8 E N 1.047 121.369 120.200 0.202 0.000 2.097 8 E HA -0.161 4.190 4.350 0.000 0.000 0.196 8 E C 1.768 178.400 176.600 0.052 0.000 1.000 8 E CA 1.347 57.809 56.400 0.103 0.000 0.804 8 E CB -0.207 29.543 29.700 0.082 0.000 0.740 8 E HN 0.082 nan 8.360 nan 0.000 0.454 9 K N 0.444 120.866 120.400 0.038 0.000 2.360 9 K HA -0.064 4.256 4.320 0.000 0.000 0.201 9 K C 1.047 177.641 176.600 -0.009 0.000 1.046 9 K CA 0.892 57.186 56.287 0.011 0.000 0.945 9 K CB 0.073 32.575 32.500 0.004 0.000 0.750 9 K HN 0.136 nan 8.250 nan 0.000 0.464 10 K N 0.070 120.456 120.400 -0.023 0.000 2.414 10 K HA 0.137 4.457 4.320 0.000 0.000 0.204 10 K C -0.220 176.367 176.600 -0.022 0.000 1.026 10 K CA -0.044 56.218 56.287 -0.042 0.000 1.108 10 K CB 0.632 33.075 32.500 -0.095 0.000 0.855 10 K HN -0.136 nan 8.250 nan 0.000 0.517 11 S N 1.096 116.799 115.700 0.005 0.000 3.641 11 S HA -0.148 4.322 4.470 0.000 0.000 0.346 11 S C -0.440 174.176 174.600 0.028 0.000 1.074 11 S CA 0.468 58.680 58.200 0.020 0.000 1.026 11 S CB -0.799 62.406 63.200 0.010 0.000 0.908 11 S HN 0.177 nan 8.310 nan 0.000 0.479 12 L N 1.288 122.536 121.223 0.042 0.000 2.329 12 L HA 0.590 4.930 4.340 0.000 0.000 0.279 12 L C 0.767 177.766 176.870 0.215 0.000 1.014 12 L CA -0.153 54.730 54.840 0.072 0.000 0.814 12 L CB 1.379 43.416 42.059 -0.038 0.000 1.257 12 L HN 0.229 nan 8.230 nan 0.000 0.424 13 E N 1.528 121.843 120.200 0.192 0.000 3.262 13 E HA 0.530 4.880 4.350 0.000 0.000 0.257 13 E C -0.997 175.743 176.600 0.233 0.000 1.195 13 E CA -0.678 55.832 56.400 0.184 0.000 1.160 13 E CB 0.730 30.480 29.700 0.084 0.000 1.416 13 E HN 0.572 nan 8.360 nan 0.000 0.630 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683